Novel algorithms for the optimization of molecular diversity of combinatorial libraries.

Abstract

Various approaches to measuring and optimizing molecular diversity of combinatorial libraries are presented. The need for different diversity metrics for libraries consisting of discrete molecules ("cherry picking") vs libraries formed from combinatorial R-group enumeration (array-based selection) is discussed. Ideal requirements for diversity metrics… (More)

Topics

Cite this paper

@article{Waldman2000NovelAF, title={Novel algorithms for the optimization of molecular diversity of combinatorial libraries.}, author={Marvin Waldman and Hai Li and M. Hassan}, journal={Journal of molecular graphics & modelling}, year={2000}, volume={18 4-5}, pages={412-26, 533-6} }